N-ethyl-1-[(4-ethynylphenyl)methyl]-N-(pyridin-4-ylmethyl)piperidin-3-amine

• ChemBase编号: 487186
• 分子式: C22H27N3
• 平均质量: 333.46988
• 单一同位素质量: 333.22049788
• SMILES: N1(CC(N(Cc2ccncc2)CC)CCC1)Cc1ccc(C#C)cc1
• Canonical SMILES: CCN(C1CCCN(C1)Cc1ccc(cc1)C#C)Cc1ccncc1
• InChI: InChI=1S/C22H27N3/c1-3-19-7-9-20(10-8-19)16-24-15-5-6-22(18-24)25(4-2)17-21-11-13-23-14-12-21/h1,7-14,22H,4-6,15-18H2,2H3
• InChIKey: BWLKYJPYDDNJTH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-1-[(4-ethynylphenyl)methyl]-N-(pyridin-4-ylmethyl)piperidin-3-amine
• IUPAC传统名: N-ethyl-1-[(4-ethynylphenyl)methyl]-N-(pyridin-4-ylmethyl)piperidin-3-amine
• 别名: N-ethyl-1-(4-ethynylbenzyl)-N-(4-pyridinylmethyl)-3-piperidinamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.16222824
• LogD (pH = 7.4): 1.4648929
• Log P: 3.4132955
• 摩尔折射率: 102.2076 cm^3
• 极化性: 40.562412 Å^3
• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.04
• LOG S: -2.59
• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 6